Comments (3)
Thank you for your feedback!
-
New molecules could be directly predicted here: http://admet.scbdd.com
-
Feature generation could be done by using tools below, you can get here: http://www.scbdd.com:
[1]. Jie Dong, Dong-Sheng Cao, Hong-Yu Miao, Shao Liu, Bai-Chuan Deng, Yong-Huan Yun, Ning-Ning Wang, Ai-Ping Lu, Wen-Bin Zeng, Alex Chen. ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation. Journal of Cheminformatics 2015, 7:60
[2]. Dong J, Yao Z J, Zhang L, et al. PyBioMed: a python library for various molecular representations of chemicals, proteins and DNAs and their interactions[J]. Journal of cheminformatics, 2018, 10(1): 16.
[3]. Jie Dong, Zhi-Jiang Yao, Ming Wen, Min-Feng Zhu, Ning-Ning Wang, Hong-Yu Miao, Ai-Ping Lu, Wen-Bin Zeng and Dong-Sheng Cao. BioTriangle: a web-accessible platform for generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions. Journal of Cheminformatics 2016, 8:34
[4] Dong J, Zhu M F, Yun Y H, et al. BioMedR: an R/CRAN package for integrated data analysis pipeline in biomedical study[J]. Briefings in Bioinformatics, 2019.
- Which descriptors are required by the model can be found here: http://admet.scbdd.com/home/modeling_process/
from admetlab.
Thanks @ifyoungnet! I don't see that the exact configuration and feature ordering used by the models could be confidently reproduced, even using these resources. Are there other users I could talk to who have successfully used these models on new molecules?
from admetlab.
-
Which descriptors are required by the model can be found here: http://admet.scbdd.com/home/modeling_process/
-
Descriptors could be calculated by using: http://projects.scbdd.com/pybiomed.html
from admetlab.
Related Issues (9)
- Unable to load PPB_Label.pkl HOT 2
- Do your team have API or python library for many molecules?
- pgp_substrate model HOT 1
- KeyError: 'max_depth' when use model HOT 2
- Known compounds on which this tool worked on HOT 2
- Question about the model. HOT 1
- Which Python 2 version, skikit-learn, pickle version? HOT 9
- Reproducibility Issues, documentation issues HOT 2
Recommend Projects
-
React
A declarative, efficient, and flexible JavaScript library for building user interfaces.
-
Vue.js
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
-
Typescript
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
-
TensorFlow
An Open Source Machine Learning Framework for Everyone
-
Django
The Web framework for perfectionists with deadlines.
-
Laravel
A PHP framework for web artisans
-
D3
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
-
Recommend Topics
-
javascript
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
-
web
Some thing interesting about web. New door for the world.
-
server
A server is a program made to process requests and deliver data to clients.
-
Machine learning
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
-
Visualization
Some thing interesting about visualization, use data art
-
Game
Some thing interesting about game, make everyone happy.
Recommend Org
-
Facebook
We are working to build community through open source technology. NB: members must have two-factor auth.
-
Microsoft
Open source projects and samples from Microsoft.
-
Google
Google ❤️ Open Source for everyone.
-
Alibaba
Alibaba Open Source for everyone
-
D3
Data-Driven Documents codes.
-
Tencent
China tencent open source team.
from admetlab.